#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:39:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181270 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/48/2234858.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2234858_Fobs loop_ _publ_author_name 'Li, Guang-Bing' 'Li, Lu' 'Wang, Guo-Xi' _publ_section_title ; (E)-1-(5-Bromo-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one ; _journal_coeditor_code XU5515 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1446 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.996 _cell_angle_gamma 90.000 _cell_length_a 15.1905 _cell_length_b 5.4501 _cell_length_c 19.7569 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file xu5515Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 167.19 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 367.17 275.29 79.63 o 3 0 0 4475.28 5368.23 31.58 o 4 0 0 109.44 60.17 11.66 o 5 0 0 9904.52 10218.02 177.15 o 6 0 0 8040.40 8512.65 127.58 o 7 0 0 2599.99 2889.20 37.87 o 8 0 0 2601.53 2703.37 68.21 o 9 0 0 1.63 22.47 16.37 o 10 0 0 1122.71 1096.46 66.91 o 11 0 0 271.71 478.97 66.38 o 12 0 0 4139.14 4923.50 289.91 o 13 0 0 2211.86 2443.01 81.91 o 14 0 0 412.61 334.08 76.42 o 1 1 0 129.00 111.12 8.50 o 2 1 0 1667.68 1555.35 35.65 o 3 1 0 7531.28 7823.30 183.24 o 4 1 0 11322.13 13193.33 194.08 o 5 1 0 1184.42 1448.19 33.80 o 6 1 0 359.61 663.13 35.55 o 7 1 0 2546.26 2972.79 147.32 o 8 1 0 4335.87 5551.17 288.69 o 9 1 0 2338.37 2668.23 93.46 o 10 1 0 2045.16 2562.52 123.48 o 11 1 0 1040.30 1133.60 66.48 o 12 1 0 331.37 324.95 35.16 o 13 1 0 288.84 408.93 51.23 o 14 1 0 5.43 26.35 14.60 o 15 1 0 7.13 45.09 38.13 o 1 2 0 1962.08 1795.47 40.14 o 2 2 0 401.58 361.57 23.36 o 3 2 0 656.14 753.52 79.38 o 4 2 0 77.93 150.07 41.78 o 5 2 0 550.24 564.14 26.09 o 6 2 0 2910.37 2958.81 54.27 o 7 2 0 1917.48 1955.65 52.44 o 8 2 0 238.21 206.97 25.37 o 9 2 0 48.56 40.86 16.50 o 10 2 0 8.76 10.28 10.42 o 11 2 0 279.89 396.00 32.34 o 12 2 0 1374.29 1882.84 148.58 o 13 2 0 40.15 36.98 17.73 o 14 2 0 605.25 540.30 86.74 o 15 2 0 14.32 24.49 23.41 o 16 2 0 113.00 99.21 45.39 o 1 3 0 310.28 427.21 31.55 o 3 3 0 3248.26 3672.72 84.77 o 4 3 0 1388.95 1663.32 94.61 o 5 3 0 103.71 62.81 17.02 o 6 3 0 47.91 13.27 9.07 o 7 3 0 279.25 426.37 41.45 o 8 3 0 1744.93 2392.98 150.85 o 9 3 0 257.59 400.03 50.98 o 10 3 0 1450.93 1887.61 218.60 o 11 3 0 644.09 657.13 134.31 o 12 3 0 81.77 99.80 23.22 o 13 3 0 88.65 105.32 36.39 o 14 3 0 227.08 282.25 129.03 o 15 3 0 183.45 209.79 83.89 o 0 4 0 430.09 398.21 65.70 o 1 4 0 371.37 298.03 41.75 o 2 4 0 250.66 213.26 35.11 o 3 4 0 4.36 25.25 23.39 o 4 4 0 0.84 19.57 22.28 o 5 4 0 16.76 36.79 19.47 o 6 4 0 432.32 575.50 59.99 o 7 4 0 417.74 426.87 53.57 o 8 4 0 51.02 51.96 21.33 o 9 4 0 2.50 5.72 13.07 o 10 4 0 38.91 77.60 19.23 o 11 4 0 118.63 184.90 37.75 o 12 4 0 239.12 219.86 119.26 o 13 4 0 111.81 144.94 33.68 o 1 5 0 293.67 404.19 87.09 o 2 5 0 7.53 17.20 19.34 o 3 5 0 520.72 835.72 240.92 o 4 5 0 468.17 499.71 90.29 o 5 5 0 4.02 28.71 25.33 o 6 5 0 76.77 117.51 29.06 o 7 5 0 5.03 15.31 15.08 o 8 5 0 146.04 167.42 51.33 o 9 5 0 10.43 23.47 15.74 o 10 5 0 53.88 37.31 17.00 o 11 5 0 38.42 33.36 26.04 o 0 6 0 146.03 200.04 112.63 o 1 6 0 2.00 36.90 50.74 o 2 6 0 6.73 8.37 22.04 o 3 6 0 0.47 11.91 17.67 o 4 6 0 0.16 10.56 15.20 o 5 6 0 1.01 3.19 15.73 o 6 6 0 0.24 5.49 17.03 o -16 1 1 48.19 57.17 32.12 o -15 1 1 255.92 220.37 81.65 o -14 1 1 23.85 0.59 13.35 o -13 1 1 337.19 511.17 41.33 o -12 1 1 46.50 68.75 18.29 o -11 1 1 389.75 595.56 44.03 o -10 1 1 698.35 881.79 54.02 o -9 1 1 2.05 4.57 5.01 o -8 1 1 29.27 19.61 10.28 o -7 1 1 54.56 35.81 10.56 o -6 1 1 307.91 366.13 29.01 o -5 1 1 23.93 19.61 5.03 o -4 1 1 886.29 1059.90 59.76 o -3 1 1 86.40 56.12 6.98 o -2 1 1 523.13 722.58 10.94 o -1 1 1 306.05 500.68 10.09 o 0 1 1 631.68 406.61 12.09 o 1 1 1 844.87 893.74 11.18 o 2 1 1 3.67 11.16 3.95 o 3 1 1 7418.62 8266.12 109.31 o 4 1 1 96.52 87.33 8.80 o 5 1 1 8.30 12.79 5.42 o 6 1 1 2226.62 2826.86 153.23 o 7 1 1 1020.82 1136.51 60.97 o 8 1 1 157.52 142.04 25.85 o 9 1 1 42.58 42.87 15.63 o 10 1 1 11.89 42.02 17.76 o 11 1 1 0.07 26.35 13.02 o 12 1 1 194.78 123.92 25.44 o 13 1 1 7.24 30.50 11.86 o 14 1 1 156.96 113.27 29.16 o 15 1 1 436.50 443.41 115.72 o -16 2 1 55.79 96.02 66.26 o -15 2 1 156.54 180.53 64.45 o -14 2 1 19.09 44.34 34.31 o -13 2 1 859.06 754.29 161.86 o -12 2 1 127.63 69.56 22.44 o -11 2 1 14.71 6.64 10.57 o -10 2 1 154.69 60.41 19.48 o -9 2 1 13.59 0.00 10.27 o -8 2 1 12.56 39.08 18.14 o -7 2 1 1424.60 1617.95 50.64 o -6 2 1 51.46 445.23 42.04 o -5 2 1 188.95 245.84 30.13 o -3 2 1 400.55 567.29 62.01 o -1 2 1 36.22 87.80 46.58 o 0 2 1 789.03 1019.53 123.34 o 1 2 1 89.98 63.97 23.43 o 2 2 1 28.95 104.30 23.38 o 3 2 1 733.18 1014.48 40.69 o 4 2 1 2717.95 3154.70 94.07 o 5 2 1 21.83 28.09 15.72 o 6 2 1 152.42 170.31 44.04 o 7 2 1 265.60 384.87 32.14 o 8 2 1 5.17 19.57 15.26 o 9 2 1 150.87 73.05 18.73 o 10 2 1 424.85 263.55 29.99 o 11 2 1 437.84 367.37 84.82 o 12 2 1 1014.14 1178.17 81.75 o 13 2 1 15.67 32.49 18.99 o 14 2 1 138.53 76.52 28.96 o 15 2 1 154.78 160.64 55.98 o -15 3 1 164.24 133.57 36.32 o -14 3 1 52.52 23.65 23.92 o -13 3 1 0.03 22.10 25.04 o -12 3 1 22.41 65.70 29.15 o -11 3 1 223.98 355.46 58.21 o -10 3 1 1261.32 1686.50 86.76 o -9 3 1 243.49 296.64 52.96 o -8 3 1 38.79 21.23 28.79 o -7 3 1 74.06 96.25 37.11 o -6 3 1 72.92 99.58 20.25 o -5 3 1 65.06 120.52 137.12 o -4 3 1 758.77 925.79 82.81 o -2 3 1 35.40 356.20 262.72 o -1 3 1 709.86 691.46 72.87 o 0 3 1 488.70 600.68 47.58 o 2 3 1 51.32 254.79 54.42 o 3 3 1 14.90 881.97 59.77 o 4 3 1 31.44 159.86 133.10 o 5 3 1 15.54 21.87 12.71 o 6 3 1 47.00 56.51 36.83 o 7 3 1 296.58 259.66 41.67 o 8 3 1 101.66 211.19 76.09 o 9 3 1 839.71 1049.71 84.85 o 10 3 1 2.88 34.55 24.39 o 11 3 1 34.69 51.28 15.78 o 12 3 1 9.19 24.45 13.40 o 13 3 1 31.74 4.52 18.80 o 14 3 1 215.90 181.13 62.80 o 15 3 1 240.41 195.85 84.48 o -13 4 1 104.78 100.71 64.43 o -12 4 1 194.92 216.14 108.33 o -11 4 1 3.54 33.73 15.43 o -10 4 1 16.97 33.13 14.65 o -9 4 1 148.45 154.20 40.83 o -8 4 1 4.34 15.63 19.08 o -7 4 1 277.08 346.74 47.85 o -6 4 1 5.48 81.04 29.69 o -5 4 1 32.84 38.88 18.21 o -4 4 1 76.33 55.46 18.22 o -3 4 1 13.96 16.13 14.51 o -2 4 1 29.86 63.95 31.12 o -1 4 1 104.54 126.88 38.01 o 0 4 1 24.37 43.36 18.34 o 1 4 1 4.09 7.65 19.28 o 2 4 1 6.91 17.71 23.53 o 3 4 1 593.89 1115.62 136.85 o 4 4 1 374.51 437.88 51.23 o 5 4 1 78.89 47.88 21.59 o 6 4 1 616.00 959.76 92.62 o 7 4 1 7.38 23.46 18.77 o 8 4 1 36.32 35.33 16.87 o 9 4 1 48.18 33.59 13.65 o 10 4 1 104.06 59.49 18.89 o 11 4 1 273.07 291.58 107.69 o 12 4 1 207.03 252.73 76.58 o 13 4 1 28.66 72.82 34.91 o -11 5 1 7.30 20.42 16.90 o -10 5 1 76.41 85.73 24.13 o -9 5 1 138.88 129.63 44.62 o -8 5 1 25.25 33.29 14.86 o -7 5 1 61.75 73.50 24.55 o -6 5 1 179.25 217.92 39.99 o -5 5 1 53.29 63.92 27.71 o -4 5 1 156.18 101.63 48.64 o -2 5 1 2.93 11.76 21.98 o -1 5 1 28.56 23.33 35.94 o 0 5 1 90.35 83.46 30.40 o 1 5 1 454.94 561.18 92.89 o 2 5 1 257.26 327.19 82.03 o 3 5 1 70.19 64.27 28.91 o 4 5 1 62.89 60.89 24.38 o 5 5 1 9.97 14.78 14.10 o 6 5 1 3.98 12.84 17.22 o 7 5 1 0.51 18.22 17.59 o 8 5 1 4.25 17.26 12.82 o 9 5 1 45.98 26.82 19.36 o 10 5 1 47.94 84.73 23.25 o -6 6 1 7.96 12.25 19.46 o -5 6 1 16.84 33.85 17.55 o -4 6 1 3.86 18.09 17.63 o -3 6 1 20.85 21.71 20.89 o -2 6 1 68.97 75.61 28.30 o -1 6 1 90.88 82.79 28.24 o 0 6 1 252.06 319.74 113.08 o 1 6 1 0.09 21.53 15.33 o 2 6 1 10.20 18.09 24.92 o 3 6 1 5.66 12.69 17.43 o 4 6 1 2.54 6.35 22.00 o 5 6 1 0.92 12.40 18.52 o 6 6 1 27.67 11.26 14.49 o -16 0 2 474.12 396.19 174.16 o -15 0 2 527.01 651.31 70.24 o -14 0 2 167.21 167.17 80.15 o -13 0 2 25.27 17.55 19.33 o -12 0 2 456.63 502.09 47.62 o -11 0 2 62.11 47.91 22.20 o -10 0 2 3304.05 3422.84 160.24 o -9 0 2 4562.16 4737.32 79.02 o -8 0 2 7122.67 8176.97 137.43 o -7 0 2 3583.87 3428.44 89.76 o -6 0 2 5670.49 5149.58 139.96 o -5 0 2 657.70 525.37 14.05 o -4 0 2 393.02 556.60 11.06 o -1 0 2 154.09 0.00 6.43 o 1 0 2 352.96 353.25 18.23 o 2 0 2 3184.01 3313.29 82.04 o 3 0 2 8338.32 6802.37 85.11 o 4 0 2 3220.14 2847.02 36.26 o 6 0 2 3150.91 3344.85 95.31 o 7 0 2 559.91 493.56 19.68 o 8 0 2 32.61 53.49 14.04 o 9 0 2 3590.52 3948.98 195.58 o 10 0 2 1325.25 1700.18 103.95 o 11 0 2 745.41 763.57 83.49 o 12 0 2 373.08 299.87 45.43 o 13 0 2 418.96 344.39 52.56 o 14 0 2 192.00 80.70 50.94 o -16 1 2 988.07 1405.65 90.20 o -15 1 2 5.68 18.52 14.44 o -14 1 2 14.20 8.58 12.10 o -13 1 2 233.30 202.99 54.93 o -12 1 2 4807.62 6344.90 176.53 o -11 1 2 1820.02 2305.45 129.52 o -10 1 2 2165.37 2411.54 74.59 o -9 1 2 58.46 24.55 8.58 o -8 1 2 394.08 407.49 18.05 o -7 1 2 2093.47 2936.39 32.07 o -6 1 2 4273.06 5207.64 103.67 o -5 1 2 5086.59 5902.40 92.65 o -4 1 2 8071.23 9270.44 101.44 o -3 1 2 1251.30 1099.55 21.22 o -2 1 2 186.45 172.64 10.92 o -1 1 2 7591.02 7458.73 68.21 o 0 1 2 16037.17 14965.86 178.40 o 1 1 2 19317.80 19861.32 993.86 o 3 1 2 868.95 845.98 35.64 o 4 1 2 773.71 653.61 15.96 o 5 1 2 29.92 56.14 7.75 o 6 1 2 34.63 33.10 9.77 o 7 1 2 5557.35 5873.70 283.54 o 8 1 2 2332.97 2315.18 124.59 o 9 1 2 564.33 564.84 41.35 o 10 1 2 10.11 22.22 22.62 o 11 1 2 62.07 123.99 28.51 o 12 1 2 391.25 612.24 57.86 o 13 1 2 415.35 645.02 110.59 o 14 1 2 1341.82 1708.37 85.56 o 15 1 2 8.96 14.60 27.49 o -16 2 2 44.66 19.07 35.06 o -15 2 2 726.88 825.37 158.76 o -14 2 2 487.67 584.80 42.68 o -13 2 2 438.34 545.84 107.88 o -12 2 2 209.51 283.57 51.46 o -11 2 2 38.48 46.66 16.51 o -10 2 2 230.49 192.72 59.83 o -9 2 2 4662.63 5375.77 363.90 o -8 2 2 3101.05 4273.60 69.14 o -7 2 2 275.85 286.30 46.60 o -6 2 2 5990.49 7200.98 159.29 o -5 2 2 32.23 22.85 9.34 o -4 2 2 6764.52 6963.36 82.41 o -3 2 2 4256.78 4295.04 47.48 o -2 2 2 5880.06 5317.11 67.62 o -1 2 2 10296.45 9726.05 179.85 o 0 2 2 987.39 958.44 37.54 o 1 2 2 44.88 24.58 11.75 o 2 2 2 14.91 6.17 12.19 o 3 2 2 1194.32 1257.92 134.86 o 4 2 2 6715.65 7377.74 88.29 o 5 2 2 3167.75 3334.08 81.34 o 6 2 2 1497.51 1552.75 89.75 o 7 2 2 20.54 57.71 15.05 o 8 2 2 235.25 296.37 30.82 o 9 2 2 1587.16 1979.89 124.60 o 10 2 2 1229.24 1435.94 109.45 o 11 2 2 1134.76 864.11 154.66 o 12 2 2 479.20 352.66 66.26 o 13 2 2 7.26 9.57 13.93 o 14 2 2 16.31 17.10 12.20 o 15 2 2 334.82 495.15 152.05 o 16 2 2 8.19 24.80 25.94 o -15 3 2 54.12 45.24 20.45 o -14 3 2 7.42 0.00 21.33 o -13 3 2 409.15 400.99 97.79 o -12 3 2 135.89 121.00 30.53 o -11 3 2 401.89 505.39 77.94 o -10 3 2 617.58 734.11 83.45 o -9 3 2 199.85 297.69 48.94 o -8 3 2 5.49 19.83 13.83 o -7 3 2 115.25 60.31 20.53 o -6 3 2 190.89 162.71 27.27 o -4 3 2 68.46 169.10 51.35 o -3 3 2 286.52 404.26 54.39 o -2 3 2 533.08 605.86 47.93 o -1 3 2 336.14 544.22 56.91 o 0 3 2 3082.43 3401.91 143.07 o 1 3 2 744.24 671.01 46.34 o 2 3 2 846.34 795.45 37.95 o 3 3 2 488.90 370.51 37.91 o 4 3 2 49.42 8.59 9.74 o 5 3 2 148.33 324.45 36.89 o 6 3 2 178.25 272.90 36.80 o 7 3 2 744.42 991.10 90.79 o 8 3 2 1144.42 1340.49 93.32 o 9 3 2 33.46 42.85 18.56 o 10 3 2 37.82 10.51 10.75 o 11 3 2 10.67 12.07 15.96 o 12 3 2 6.57 22.56 15.63 o 13 3 2 302.34 441.84 144.02 o 14 3 2 227.15 268.31 106.59 o -14 4 2 87.62 134.63 111.74 o -13 4 2 70.09 133.41 62.55 o -12 4 2 32.78 37.49 34.37 o -11 4 2 88.87 38.11 21.47 o -10 4 2 174.35 97.98 25.76 o -9 4 2 391.65 344.82 93.50 o -8 4 2 235.85 276.96 49.27 o -7 4 2 115.79 150.28 47.56 o -6 4 2 373.41 485.74 86.70 o -5 4 2 17.83 35.29 17.09 o -4 4 2 62.60 38.84 14.19 o -3 4 2 87.44 56.92 20.93 o -2 4 2 610.66 596.53 66.29 o -1 4 2 41.33 39.98 17.23 o 0 4 2 18.40 33.33 18.27 o 1 4 2 5.68 18.21 15.22 o 2 4 2 22.78 48.73 27.24 o 4 4 2 56.39 38.77 22.03 o 5 4 2 203.25 196.21 33.53 o 6 4 2 930.82 1139.43 95.94 o 7 4 2 170.31 274.34 47.55 o 8 4 2 236.76 363.43 72.21 o 9 4 2 57.20 87.10 19.05 o 10 4 2 491.01 610.79 87.11 o 11 4 2 150.58 119.13 38.08 o 12 4 2 147.22 95.06 38.38 o 13 4 2 0.78 0.00 21.83 o -11 5 2 157.38 134.95 50.34 o -10 5 2 142.64 176.59 48.99 o -9 5 2 7.76 37.34 19.36 o -8 5 2 3.30 8.31 14.33 o -7 5 2 0.13 11.40 14.82 o -6 5 2 95.99 141.83 38.14 o -5 5 2 218.78 190.52 35.97 o -4 5 2 68.83 118.41 49.67 o -3 5 2 78.57 45.10 29.29 o -2 5 2 0.48 13.17 17.15 o -1 5 2 65.53 47.69 24.07 o 0 5 2 11.83 47.36 42.66 o 1 5 2 556.24 720.03 146.67 o 2 5 2 268.26 227.38 77.63 o 3 5 2 32.81 18.73 22.57 o 4 5 2 51.74 25.06 25.99 o 5 5 2 11.53 36.36 25.49 o 6 5 2 30.00 16.25 23.43 o 7 5 2 72.30 74.29 24.18 o 8 5 2 46.01 36.51 20.35 o 9 5 2 12.79 22.74 18.16 o 10 5 2 0.34 4.28 19.99 o -6 6 2 22.93 21.05 16.48 o -5 6 2 0.76 17.89 17.38 o -4 6 2 4.79 56.95 28.37 o -3 6 2 21.90 35.05 17.62 o -2 6 2 22.19 17.52 23.32 o -1 6 2 193.42 232.52 66.48 o 0 6 2 86.20 70.76 28.65 o 1 6 2 40.94 28.19 22.73 o 2 6 2 0.12 34.59 25.27 o 3 6 2 50.81 36.43 23.70 o 4 6 2 1.85 7.03 13.81 o 5 6 2 4.18 17.07 18.28 o -17 1 3 100.54 96.22 38.24 o -16 1 3 11.28 36.48 21.50 o -15 1 3 151.57 127.23 39.38 o -14 1 3 128.37 190.38 49.38 o -13 1 3 6.82 3.63 15.75 o -12 1 3 125.73 135.01 20.67 o -11 1 3 1320.88 1344.61 79.24 o -10 1 3 98.59 93.21 16.54 o -9 1 3 127.16 104.89 9.89 o -8 1 3 876.73 1062.96 21.47 o -7 1 3 69.13 83.39 11.08 o -6 1 3 136.07 155.93 14.81 o -5 1 3 19.95 44.22 8.68 o -4 1 3 46.05 20.37 5.01 o -3 1 3 547.02 794.03 30.18 o -2 1 3 58.73 18.22 4.78 o -1 1 3 659.52 551.91 10.98 o 0 1 3 4235.90 4034.31 23.81 o 1 1 3 5441.72 5281.95 65.04 o 2 1 3 16209.62 17070.94 955.38 o 3 1 3 2076.52 2086.39 60.68 o 4 1 3 2353.41 2142.33 64.01 o 5 1 3 1357.06 1186.72 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